CID 9963271

Nm-135

Structural Information

Molecular Formula
C60H62F2O13
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)C)OC(=O)C7=CC=C(C=C7)C)OC(=O)C8=CC=C(C=C8)C)OC(=O)C9=CC=C(C=C9)C)C)O)F)C)F
InChI
InChI=1S/C60H62F2O13/c1-32-8-16-37(17-9-32)53(66)70-31-47-50(73-54(67)38-18-10-33(2)11-19-38)51(74-55(68)39-20-12-34(3)13-21-39)52(75-56(69)40-22-14-35(4)15-23-40)57(72-47)71-30-46(64)49-36(5)26-42-43-28-45(61)44-27-41(63)24-25-59(44,7)60(43,62)48(65)29-58(42,49)6/h8-25,27,36,42-43,45,47-52,57,65H,26,28-31H2,1-7H3/t36-,42+,43+,45+,47-,48+,49-,50-,51+,52-,57-,58+,59+,60+/m1/s1
InChIKey
BVEAZFTXNPWHMR-QBKHVOGRSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

1028.4159 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.4232 314.5
[M+Na]+ 1051.4051 323.7
[M-H]- 1027.4086 320.7
[M+NH4]+ 1046.4497 319.5
[M+K]+ 1067.3791 307.8
[M+H-H2O]+ 1011.4132 297.6
[M+HCOO]- 1073.4141 319.7
[M+CH3COO]- 1087.4298 321.6
[M+Na-2H]- 1049.3906 336.5
[M]+ 1028.4154 345.1
[M]- 1028.4164 345.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe